Transition Metal Complexes with Bioactive Ligands
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Organometallic Chemistry".
Deadline for manuscript submissions: 16 January 2026 | Viewed by 41
Special Issue Editor
Interests: transition metal complexes; DFT; noncovalent interactions; DNA and protein binding affinity; spectroscopic characterization; antioxidants; free radicals
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Bioactive ligands are small molecules known for their strong and selective interactions with biological targets such as cancer cells, free radicals, bacteria, and viruses. When coordinated to transition metals (e.g., Cu, Fe, Zn, Pd, Sn, Ni, Ru), these ligands often form complexes with enhanced biological activity, stability, and selectivity. Understanding their structural, electronic, and spectroscopic properties is essential for advancing their application in medicinal and materials chemistry.
This Special Issue invites original articles and reviews that include comprehensive spectroscopic and theoretical chemistry methods—such as Density Functional Theory (DFT), Natural Bond Orbital (NBO) analysis, Quantum Theory of Atoms in Molecules (QTAIM), Molecular Docking, and Molecular Dynamics simulations—to study the stability, reactivity, complexation modes, and interactions of bioactive ligands and their metal complexes. We particularly encourage integrated studies combining theory with experimental data, including spectroscopic assignments and mechanistic interpretations. Articles focusing on QSAR modeling and in silico screening of new compounds are also welcome. By bringing together diverse approaches, this Special Issue aims to deepen our understanding of how structure, reactivity, and biological function are connected in bioactive coordination compounds.
Dr. Dušan Dimić
Guest Editor
Manuscript Submission Information
Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.
Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules is an international peer-reviewed open access semimonthly journal published by MDPI.
Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.
Keywords
- transition metal complexes
- DFT
- QTAIM
- biological activity
- bioactive ligands
- crystal structures
Benefits of Publishing in a Special Issue
- Ease of navigation: Grouping papers by topic helps scholars navigate broad scope journals more efficiently.
- Greater discoverability: Special Issues support the reach and impact of scientific research. Articles in Special Issues are more discoverable and cited more frequently.
- Expansion of research network: Special Issues facilitate connections among authors, fostering scientific collaborations.
- External promotion: Articles in Special Issues are often promoted through the journal's social media, increasing their visibility.
- Reprint: MDPI Books provides the opportunity to republish successful Special Issues in book format, both online and in print.
Further information on MDPI's Special Issue policies can be found here.
